5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one

C48H43Cl3N12O8 — CID 157058416

About 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one

5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one (PubChem CID 157058416) has the molecular formula C48H43Cl3N12O8 and a molecular weight of 1022.31 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one
• PubChem CID: 157058416
• Molecular Formula: C48H43Cl3N12O8
• Molecular Weight: 1022.31 g/mol
• Exact Mass: 1020.24
• IUPAC Name: 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one
• SMILES: COc1ccc(Cn2cnc3cn[nH]c(=O)c32)cc1.COc1ccc(Cn2cnc3cnn(Cc4nn(CCc5ccc(Cl)cc5)c(=O)o4)c(=O)c32)cc1.O=c1oc(CCl)nn1CCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H21ClN6O4.C13H12N4O2.C11H10Cl2N2O2/c1-34-19-8-4-17(5-9-19)13-29-15-26-20-12-27-31(23(32)22(20)29)14-21-28-30(24(33)35-21)11-10-16-2-6-18(25)7-3-16;1-19-10-4-2-9(3-5-10)7-17-8-14-11-6-15-16-13(18)12(11)17;12-7-10-14-15(11(16)17-10)6-5-8-1-3-9(13)4-2-8/h2-9,12,15H,10-11,13-14H2,1H3;2-6,8H,7H2,1H3,(H,16,18);1-4H,5-7H2
• InChIKey: ABAIVSILEYCSEC-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 230.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.31
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one?

The IUPAC name of 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one (CID 157058416) is 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one.

What is the SMILES notation for 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one?

The canonical SMILES for 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one is COc1ccc(Cn2cnc3cn[nH]c(=O)c32)cc1.COc1ccc(Cn2cnc3cnn(Cc4nn(CCc5ccc(Cl)cc5)c(=O)o4)c(=O)c32)cc1.O=c1oc(CCl)nn1CCc1ccc(Cl)cc1.

What is the InChIKey of 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one?

The InChIKey is ABAIVSILEYCSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O4.C13H12N4O2.C11H10Cl2N2O2/c1-34-19-8-4-17(5-9-19)13-29-15-26-20-12-27-31(23(32)22(20)29)14-21-28-30(24(33)35-21)11-10-16-2-6-18(25)7-3-16;1-19-10-4-2-9(3-5-10)7-17-8-14-11-6-15-16-13(18)12(11)17;12-7-10-14-15(11(16)17-10)6-5-8-1-3-9(13)4-2-8/h2-9,12,15H,10-11,13-14H2,1H3;2-6,8H,7H2,1H3,(H,16,18);1-4H,5-7H2.

What are the key properties of 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one?

5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one has a molecular weight of 1022.31 g/mol, XLogP of 6.39, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 157058416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).